N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)pyrazine-2-carboxamide

• ChemBase编号: 860282
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(N(Cc2ccccc2)C)c(CNC(=O)c2nccnc2)cccn1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1cnccn1)Cc1ccccc1
• InChI: InChI=1S/C19H19N5O/c1-24(14-15-6-3-2-4-7-15)18-16(8-5-9-22-18)12-23-19(25)17-13-20-10-11-21-17/h2-11,13H,12,14H2,1H3,(H,23,25)
• InChIKey: IJLURAXFDSRWSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)pyrazine-2-carboxamide
• IUPAC传统名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)pyrazine-2-carboxamide
• 别名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.448077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2433089
• LogD (pH = 7.4): 1.9081638
• Log P: 1.9318428
• 摩尔折射率: 97.1577 cm^3
• 极化性: 36.32285 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.83
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6